(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C23H16ClF3N2O2S — CID 137059963

IUPAC(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)S2)cc1C
InChIInChI=1S/C23H16ClF3N2O2S/c1-12-3-5-15(9-13(12)2)28-22-29-21(30)20(32-22)11-16-6-8-19(31-16)17-10-14(23(25,26)27)4-7-18(17)24/h3-11H,1-2H3,(H,28,29,30)/b20-11-
InChIKeyALXUZIQKAIFHEF-JAIQZWGSSA-N
MW476.91 g/mol
LogP7.13
Rot. Bonds3

About (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137059963) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137059963
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)S2)cc1C
InChIInChI=1S/C23H16ClF3N2O2S/c1-12-3-5-15(9-13(12)2)28-22-29-21(30)20(32-22)11-16-6-8-19(31-16)17-10-14(23(25,26)27)4-7-18(17)24/h3-11H,1-2H3,(H,28,29,30)/b20-11-
InChIKeyALXUZIQKAIFHEF-JAIQZWGSSA-N
XLogP7.13
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135844429
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135487130
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563092
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137044182
4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
CID 135470217
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487149
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844418
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137099983

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137059963) is (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)S2)cc1C.
What is the InChIKey of (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ALXUZIQKAIFHEF-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c1-12-3-5-15(9-13(12)2)28-22-29-21(30)20(32-22)11-16-6-8-19(31-16)17-10-14(23(25,26)27)4-7-18(17)24/h3-11H,1-2H3,(H,28,29,30)/b20-11-.
What are the key properties of (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 476.91 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137059963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).